Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation
Himanshu Goel, Anthony Hazel, Vincent D. Ustach, Sunhwan Jo, Wenbo Yu, Alexander D. MacKerell
Abstract
need for known ligand orientations in terms of the different metrics when compared to current FEP approaches with significant computational savings while additionally offering quantitative estimates of individual atomic contributions to binding free energies. These results further validate the SILCS methodology as an accurate, computationally efficient tool to support lead optimization and drug discovery.
Topics & Concepts
AffinitiesBinding affinitiesLigand (biochemistry)ChemistryCompetitive bindingSaturation (graph theory)PillarBinding siteStereochemistryMathematicsBiochemistryReceptorEngineeringStructural engineeringCombinatoricsComputational Drug Discovery MethodsProtein Structure and DynamicsChemical Synthesis and Analysis